PubChemLite - Schembl9612075 (C24H21Cl2N5O2S)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC(=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)C#CC5(CC5)CO)Cl)Cl

InChI

InChI=1S/C24H21Cl2N5O2S/c25-18-11-15(7-8-24(14-32)9-10-24)1-5-20(18)27-22(33)13-34-23-28-29-30-31(23)21-6-4-17(12-19(21)26)16-2-3-16/h1,4-6,11-12,16,32H,2-3,9-10,13-14H2,(H,27,33)

InChIKey

FVRXGPRQQVNYNA-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[2-[1-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	514.08658	197.3
[M+Na]+	536.06852	213.6
[M-H]-	512.07202	203.9
[M+NH4]+	531.11312	196.7
[M+K]+	552.04246	200.5
[M+H-H2O]+	496.07656	189.9
[M+HCOO]-	558.07750	200.1
[M+CH3COO]-	572.09315	203.4
[M+Na-2H]-	534.05397	195.9
[M]+	513.07875	202.4
[M]-	513.07985	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.08658

197.3

[M+Na]+

536.06852

213.6

[M-H]-

512.07202

203.9

[M+NH4]+

531.11312

196.7

[M+K]+

552.04246

200.5

[M+H-H2O]+

496.07656

189.9

[M+HCOO]-

558.07750

200.1

[M+CH3COO]-

572.09315

203.4

[M+Na-2H]-

534.05397

195.9

[M]+

513.07875

202.4

[M]-

513.07985

202.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl9612075

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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